| SpectraBase Compound ID | 3gZTg5RaoE6 |
|---|---|
| InChI | InChI=1S/C30H40N4O5/c1-37-25-10-8-21(18-26(25)38-2)29-28-22-17-20(7-9-24(22)39-29)23-19-27(35)33-14-6-16-34(30(28)36)15-4-3-11-31-12-5-13-32-23/h7-10,17-18,23,28-29,31-32H,3-6,11-16,19H2,1-2H3,(H,33,35) |
| InChIKey | ROGWZMZVDLVUGM-UHFFFAOYSA-N |
| Mol Weight | 536.7 g/mol |
| Molecular Formula | C30H40N4O5 |
| Exact Mass | 536.29987 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DCxhGxQQ9Pg |
|---|---|
| Name | Ephedradine C |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 536.299870399 u |
| Formula | C30H40N4O5 |
| InChI | InChI=1S/C30H40N4O5/c1-37-25-10-8-21(18-26(25)38-2)29-28-22-17-20(7-9-24(22)39-29)23-19-27(35)33-14-6-16-34(30(28)36)15-4-3-11-31-12-5-13-32-23/h7-10,17-18,23,28-29,31-32H,3-6,11-16,19H2,1-2H3,(H,33,35) |
| InChIKey | ROGWZMZVDLVUGM-UHFFFAOYSA-N |
| Molecular Weight | 536.673 g/mol |
| SMILES | C1=CC2=C3C=C1C1NCCCNCCCCN(C(C3C(O2)C2=CC=C(C(=C2)OC)OC)=O)CCCNC(C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.89259 |